(3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C19H17F4NO4 — CID 69081793

IUPAC(3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cc(F)ccc1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F4NO4/c1-27-17-8-12(20)4-7-14(17)15-9-16(25)18(26)24(15)10-11-2-5-13(6-3-11)28-19(21,22)23/h2-8,15-16,25H,9-10H2,1H3/t15-,16+/m0/s1
InChIKeySFKVDEVAEYZPNH-JKSUJKDBSA-N
MW399.34 g/mol
LogP3.57
Rot. Bonds5

About (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081793) has the molecular formula C19H17F4NO4 and a molecular weight of 399.34 g/mol. Its IUPAC name is (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69081793
Molecular FormulaC19H17F4NO4
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Name(3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cc(F)ccc1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F4NO4/c1-27-17-8-12(20)4-7-14(17)15-9-16(25)18(26)24(15)10-11-2-5-13(6-3-11)28-19(21,22)23/h2-8,15-16,25H,9-10H2,1H3/t15-,16+/m0/s1
InChIKeySFKVDEVAEYZPNH-JKSUJKDBSA-N
XLogP3.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,6-Dimethoxyphenyl)-3-methyl-1-(4-(trifluoromethoxy)benzyl)pyrrolidin-2-one
CID 69080186
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080188
5-(2,6-Dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080268
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081619
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082001
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082236
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082595
(3S,5R)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082645
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082854
5-(2,6-Dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083435
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69084016
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69084345

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081793) is (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cc(F)ccc1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is SFKVDEVAEYZPNH-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17F4NO4/c1-27-17-8-12(20)4-7-14(17)15-9-16(25)18(26)24(15)10-11-2-5-13(6-3-11)28-19(21,22)23/h2-8,15-16,25H,9-10H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 399.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-fluoro-2-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).